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Journal Abstract Search

1077 related items for PubMed ID: 20095751

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  • 2. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: a combined QM/MM study.
    Metz S, Wang D, Thiel W.
    J Am Chem Soc; 2009 Apr 08; 131(13):4628-40. PubMed ID: 19290633
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  • 3. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z, Yang W.
    J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525
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  • 4. Theoretical perspectives on the reaction mechanism of serine proteases: the reaction free energy profiles of the acylation process.
    Ishida T, Kato S.
    J Am Chem Soc; 2003 Oct 01; 125(39):12035-48. PubMed ID: 14505425
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  • 5. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
    Rosta E, Klähn M, Warshel A.
    J Phys Chem B; 2006 Feb 16; 110(6):2934-41. PubMed ID: 16471904
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  • 6. Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase.
    van der Kamp MW, Zurek J, Manby FR, Harvey JN, Mulholland AJ.
    J Phys Chem B; 2010 Sep 02; 114(34):11303-14. PubMed ID: 20690673
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  • 7. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.
    Mata RA, Werner HJ, Thiel S, Thiel W.
    J Chem Phys; 2008 Jan 14; 128(2):025104. PubMed ID: 18205479
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  • 10. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
    Kurtén T, Sundberg MR, Vehkamäki H, Noppel M, Blomqvist J, Kulmala M.
    J Phys Chem A; 2006 Jun 08; 110(22):7178-88. PubMed ID: 16737269
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  • 11. A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanism.
    Metz S, Thiel W.
    J Am Chem Soc; 2009 Oct 21; 131(41):14885-902. PubMed ID: 19788181
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  • 13. Reaction mechanism of monoethanolamine with CO₂ in aqueous solution from molecular modeling.
    Xie HB, Zhou Y, Zhang Y, Johnson JK.
    J Phys Chem A; 2010 Nov 04; 114(43):11844-52. PubMed ID: 20939618
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  • 17. Theoretical studies on the deacylation step of serine protease catalysis in the gas phase, in solution, and in elastase.
    Topf M, Richards WG.
    J Am Chem Soc; 2004 Nov 10; 126(44):14631-41. PubMed ID: 15521783
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  • 18. Boryl substitution of acetaldehyde makes it an enol: inconsistency between Gn/CBS and ab initio/DFT data.
    Balabin RM.
    J Phys Chem A; 2010 Mar 18; 114(10):3698-702. PubMed ID: 20155960
    [Abstract] [Full Text] [Related]

  • 19. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
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